CID 24864082

4-{[(2,6-difluorophenyl)carbonyl]amino}-n-[(3s)-piperidin-3-yl]-1h-pyrazole-3-carboxamide

Structural Information

Molecular Formula
C16H17F2N5O2
SMILES
C1C[C@@H](CNC1)NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3F)F
InChI
InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
InChIKey
KOMNQBZWMCFDTQ-VIFPVBQESA-N
Compound name
4-[(2,6-difluorobenzoyl)amino]-N-[(3S)-piperidin-3-yl]-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

349.13504 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14232 177.1
[M+Na]+ 372.12426 181.1
[M-H]- 348.12776 177.5
[M+NH4]+ 367.16886 185.2
[M+K]+ 388.09820 174.8
[M+H-H2O]+ 332.13230 165.2
[M+HCOO]- 394.13324 190.5
[M+CH3COO]- 408.14889 210.5
[M+Na-2H]- 370.10971 176.1
[M]+ 349.13449 166.8
[M]- 349.13559 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe